GENERAL INFO

Title: 000000291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 4 O 11 P 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2276.37130524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8839 11.9957 -5.5843 16.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3429 -102.6913 -202.8337 28.3710 12.3792 2.8979

JOB |

Energies

Energy Value Units
SCF Done: -2276.37120371 Eh
Zero-point correction 0.444500 Eh
Thermal correction to Energy 0.478165 Eh
Thermal correction to Enthalpy 0.479109 Eh
Thermal correction to Gibbs Free Energy 0.379003 Eh
Sum of electronic and zero-point Energies -2275.926704 Eh
Sum of electronic and thermal Energies -2275.893039 Eh
Sum of electronic and thermal Enthalpies -2275.892095 Eh
Sum of electronic and thermal Free Energies -2275.992201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9286 14.5924 -6.3618 16.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9754 -131.2365 -203.6354 25.5650 7.3420 -9.2324

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